tert-butyl N-(6-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 142780
• Molecular Formular: C15H21BrN2O4
• Molecular Mass: 373.24224
• Monoisotopic Mass: 372.06846916
• SMILES: CC(C)(C)OC(=O)N(c1cccc(n1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1cccc(n1)Br)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O4/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-9-7-8-10(16)17-11/h7-9H,1-6H3
• InChIKey: MRXCEYKGPXZUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(6-bromopyridin-2-yl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 6-(Di-Boc-amino)-2-bromopyridine; 6-(二叔丁氧羰基氨基)-2-溴吡啶

Database IDs

• CAS Number: 870703-61-0
• MDL Number: MFCD07784371
• PubChem SID: 162237006; 24884126
• PubChem CID: 16217971

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5375156
• LogD (pH = 7.4): 4.5375156
• Log P: 4.5375156
• Molar Refractivity: 86.1861 cm^3
• Polarizability: 33.462368 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H21BrN2O2

DETAILS

Sigma Aldrich - 655848

Packaging
5, 25 g in glass bottle